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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₂

	hartrees
Energy at 0K	-77.268811
Energy at 298.15K	-77.268409
HF Energy	-77.268811
Nuclear repulsion energy	23.777599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3026	38.44
2	A₁	1693	1634	80.46
3	A₁	1225	1182	22.57
4	B₁	755	729	74.25
5	B₂	3214	3102	15.09
6	B₂	264	255	4.29

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.824
H3	0.937	-1.034
H4	-0.937	-1.034

	C1	C2	H3	H4
C1		1.3033	1.0888	1.0888
C2	1.3033		2.0808	2.0808
H3	1.0888	2.0808		1.8739
H4	1.0888	2.0808	1.8739

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

State 1 (¹A₁)

State 2 (³B₂)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-77.204096
Energy at 298.15K	-77.204142
HF Energy	-77.204096
Nuclear repulsion energy	23.548559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	2936	4.43
2	A₁	1575	1520	5.04
3	A₁	1406	1357	0.98
4	B₁	730	705	3.48
5	B₂	3115	3006	7.84
6	B₂	991	956	1.95

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.835
H3	0.936	-1.050
H4	-0.936	-1.050

	C1	C2	H3	H4
C1		1.3196	1.0933	1.0933
C2	1.3196		2.1042	2.1042
H3	1.0933	2.1042		1.8722
H4	1.0933	2.1042	1.8722

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.619		C2	C1	H4	120.619
H3	C1	H4	118.761

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)